3-benzyl-6-chloro-7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-methylchromen-2-one;hydrochloride

C21H23Cl2NO4 — CID 45370546

IUPAC3-benzyl-6-chloro-7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-methylchromen-2-one;hydrochloride
SMILESCOCCNCc1c(O)c(Cl)cc2c(C)c(Cc3ccccc3)c(=O)oc12.Cl
InChIInChI=1S/C21H22ClNO4.ClH/c1-13-15-11-18(22)19(24)17(12-23-8-9-26-2)20(15)27-21(25)16(13)10-14-6-4-3-5-7-14;/h3-7,11,23-24H,8-10,12H2,1-2H3;1H
InChIKeyPEVAARQPFLJSQF-UHFFFAOYSA-N
MW424.32 g/mol
LogP4.21
Rot. Bonds7

About 3-benzyl-6-chloro-7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-methylchromen-2-one;hydrochloride

3-benzyl-6-chloro-7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-methylchromen-2-one;hydrochloride (PubChem CID 45370546) has the molecular formula C21H23Cl2NO4 and a molecular weight of 424.32 g/mol. Its IUPAC name is 3-benzyl-6-chloro-7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-methylchromen-2-one;hydrochloride.

Molecular Properties

Compound Name3-benzyl-6-chloro-7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-methylchromen-2-one;hydrochloride
PubChem CID45370546
Molecular FormulaC21H23Cl2NO4
Molecular Weight424.32 g/mol
Exact Mass423.10
IUPAC Name3-benzyl-6-chloro-7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-methylchromen-2-one;hydrochloride
SMILESCOCCNCc1c(O)c(Cl)cc2c(C)c(Cc3ccccc3)c(=O)oc12.Cl
InChIInChI=1S/C21H22ClNO4.ClH/c1-13-15-11-18(22)19(24)17(12-23-8-9-26-2)20(15)27-21(25)16(13)10-14-6-4-3-5-7-14;/h3-7,11,23-24H,8-10,12H2,1-2H3;1H
InChIKeyPEVAARQPFLJSQF-UHFFFAOYSA-N
XLogP4.21
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[8-[(benzylamino)methyl]-6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride
CID 45370215
3-benzyl-7-hydroxy-8-[(3-methoxypropylamino)methyl]-4-methylchromen-2-one;hydrochloride
CID 44668155
(3-benzyl-6-chloro-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-dimethylazanium
CID 6115523
3-benzyl-6-chloro-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one
CID 5429720
3-benzyl-6-chloro-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
CID 6077520
8-[[2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl(3-methoxypropyl)amino]methyl]-3-benzyl-6-chloro-7-hydroxy-4-methylchromen-2-one
CID 163046680
3-benzyl-7-hydroxy-4-methyl-8-[(2-morpholin-4-ylethylamino)methyl]chromen-2-one;hydrochloride
CID 44668101
3-benzyl-7,8-dihydroxy-4-methylchromen-2-one
CID 5428528
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate
CID 21024393
methyl (2S)-2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 42235094
1-[3-[(3-benzyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 44667308
3-benzyl-6-chloro-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one
CID 42154879

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-chloro-7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-methylchromen-2-one;hydrochloride?
The IUPAC name of 3-benzyl-6-chloro-7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-methylchromen-2-one;hydrochloride (CID 45370546) is 3-benzyl-6-chloro-7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-methylchromen-2-one;hydrochloride.
What is the SMILES notation for 3-benzyl-6-chloro-7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-methylchromen-2-one;hydrochloride?
The canonical SMILES for 3-benzyl-6-chloro-7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-methylchromen-2-one;hydrochloride is COCCNCc1c(O)c(Cl)cc2c(C)c(Cc3ccccc3)c(=O)oc12.Cl.
What is the InChIKey of 3-benzyl-6-chloro-7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-methylchromen-2-one;hydrochloride?
The InChIKey is PEVAARQPFLJSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4.ClH/c1-13-15-11-18(22)19(24)17(12-23-8-9-26-2)20(15)27-21(25)16(13)10-14-6-4-3-5-7-14;/h3-7,11,23-24H,8-10,12H2,1-2H3;1H.
What are the key properties of 3-benzyl-6-chloro-7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-methylchromen-2-one;hydrochloride?
3-benzyl-6-chloro-7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-methylchromen-2-one;hydrochloride has a molecular weight of 424.32 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-chloro-7-hydroxy-8-[(2-methoxyethylamino)methyl]-4-methylchromen-2-one;hydrochloride is sourced from PubChem (CID 45370546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).